Using a combined theoretical and experimental approach to understand the structure and dynamics of imidazolium-based ionic liquids/water mixtures. 2. EXAFS …
Extended X-ray absorption fine structure (EXAFS) spectroscopy is employed, in conjunction
with molecular dynamics (MD) simulations, to investigate the interaction of water with the Br …
with molecular dynamics (MD) simulations, to investigate the interaction of water with the Br …
Using a combined theoretical and experimental approach to understand the structure and dynamics of imidazolium-based ionic liquids/water mixtures. 1. MD …
V Migliorati, A Zitolo, P D'Angelo - The Journal of Physical …, 2013 - ACS Publications
The structural and dynamic properties of 1-butyl-3-methylimidazolium bromide ([C4mim]
Br)/water mixtures with different molar ratios have been investigated using classical …
Br)/water mixtures with different molar ratios have been investigated using classical …
Structural properties of geminal dicationic ionic liquid/water mixtures: a theoretical and experimental insight
The structural behavior of geminal dicationic ionic liquid 1, n-bis [3-methylimidazolium-1-yl]
alkane bromide ([Cn (mim) 2] Br2)/water mixtures has been studied using extended X-ray …
alkane bromide ([Cn (mim) 2] Br2)/water mixtures has been studied using extended X-ray …
Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects
This paper describes molecular dynamics (MD) simulations of three ionic liquid (IL)/water
mixtures at various water mole fractions: 1-butyl-3-methylimidazolium (BMIM+)/BF4−, 1-octyl …
mixtures at various water mole fractions: 1-butyl-3-methylimidazolium (BMIM+)/BF4−, 1-octyl …
Effect of water on the structure of a prototype ionic liquid
The influence of water on the structure of a prototype ionic liquid (IL) 1-octyl-3-
methylimidazolium tetrafluoroborate (C8mimBF4) is examined in the IL-rich regime using …
methylimidazolium tetrafluoroborate (C8mimBF4) is examined in the IL-rich regime using …
Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid
The structural properties of liquid 1-butyl-3-methylimidazolium iodide [C4mim] I have been
investigated using an integrated approach that combines EXAFS spectroscopy and …
investigated using an integrated approach that combines EXAFS spectroscopy and …
A combined experimental and molecular dynamics study of iodide-based ionic liquid and water mixtures
Iodide-based ionic liquids have been widely employed as iodide sources in electrolytes for
applications utilizing the triiodide/iodide redox couple. While adding a low-viscosity solvent …
applications utilizing the triiodide/iodide redox couple. While adding a low-viscosity solvent …
Molecular dynamics simulation of the structure and dynamics of water–1-alkyl-3-methylimidazolium ionic liquid mixtures
We have performed extensive molecular dynamic simulations to analyze the influence of
cation and anion natures, and of water concentration, on the structure and dynamics of water …
cation and anion natures, and of water concentration, on the structure and dynamics of water …
A structural investigation of ionic liquid mixtures
The structures of mixtures of ionic liquids (ILs) featuring a common 1-butyl-3-
methylimidazolium ([C4C1im]+) cation but different anions have been investigated both …
methylimidazolium ([C4C1im]+) cation but different anions have been investigated both …
Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide
NR Dhumal, K Noack, J Kiefer… - The Journal of Physical …, 2014 - ACS Publications
Electronic structure theory (density functional and Møller–Plesset perturbation theory) and
vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in …
vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in …